trans-(1S,3R)-1-ethoxy-3-methyl-N-[4-(3-morpholin-4-ylpropoxy)phenyl]cyclohexane-1-carboxamide

C23H36N2O4 — CID 100732921

IUPACtrans-(1S,3R)-1-ethoxy-3-methyl-N-[4-(3-morpholin-4-ylpropoxy)phenyl]cyclohexane-1-carboxamide
SMILESCCO[C@@]1(C(=O)Nc2ccc(OCCCN3CCOCC3)cc2)CCC[C@@H](C)C1
InChIInChI=1S/C23H36N2O4/c1-3-29-23(11-4-6-19(2)18-23)22(26)24-20-7-9-21(10-8-20)28-15-5-12-25-13-16-27-17-14-25/h7-10,19H,3-6,11-18H2,1-2H3,(H,24,26)/t19-,23+/m1/s1
InChIKeyWXZZJTGPLZVFTF-XXBNENTESA-N
MW404.55 g/mol
LogP3.71
Rot. Bonds9

About trans-(1S,3R)-1-ethoxy-3-methyl-N-[4-(3-morpholin-4-ylpropoxy)phenyl]cyclohexane-1-carboxamide

trans-(1S,3R)-1-ethoxy-3-methyl-N-[4-(3-morpholin-4-ylpropoxy)phenyl]cyclohexane-1-carboxamide (PubChem CID 100732921) has the molecular formula C23H36N2O4 and a molecular weight of 404.55 g/mol. Its IUPAC name is trans-(1S,3R)-1-ethoxy-3-methyl-N-[4-(3-morpholin-4-ylpropoxy)phenyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,3R)-1-ethoxy-3-methyl-N-[4-(3-morpholin-4-ylpropoxy)phenyl]cyclohexane-1-carboxamide
PubChem CID100732921
Molecular FormulaC23H36N2O4
Molecular Weight404.55 g/mol
Exact Mass404.27
IUPAC Nametrans-(1S,3R)-1-ethoxy-3-methyl-N-[4-(3-morpholin-4-ylpropoxy)phenyl]cyclohexane-1-carboxamide
SMILESCCO[C@@]1(C(=O)Nc2ccc(OCCCN3CCOCC3)cc2)CCC[C@@H](C)C1
InChIInChI=1S/C23H36N2O4/c1-3-29-23(11-4-6-19(2)18-23)22(26)24-20-7-9-21(10-8-20)28-15-5-12-25-13-16-27-17-14-25/h7-10,19H,3-6,11-18H2,1-2H3,(H,24,26)/t19-,23+/m1/s1
InChIKeyWXZZJTGPLZVFTF-XXBNENTESA-N
XLogP3.71
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

cis-(1S,3S)-3-methyl-N-[4-(3-morpholin-4-ylpropoxy)phenyl]-1-propoxycyclohexane-1-carboxamide
CID 100715258
trans-(1S,3R)-N-[4-[3-(azepan-1-yl)propoxy]phenyl]-3-methyl-1-propoxycyclohexane-1-carboxamide
CID 100715354
cis-(1R,3R)-1-methoxy-3-methyl-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]cyclohexane-1-carboxamide
CID 100706654
N-[4-[2-(3,5-dimethylpiperidin-1-yl)ethoxy]phenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide
CID 133246824
cis-(1S,3S)-1-ethoxy-N-(4-ethoxyphenyl)-3-methylcyclohexane-1-carboxamide
CID 100731776
trans-(1S,3R)-1-ethoxy-3-methyl-N-[4-[2-[(2S)-2-methylpiperidin-1-yl]ethoxy]phenyl]cyclohexane-1-carboxamide
CID 100732660
trans-(1S,3R)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide
CID 100732389
N-[4-[2-(diethylamino)ethoxy]phenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide
CID 133246817
trans-(1R,3S)-1-methoxy-3-methyl-N-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]cyclohexane-1-carboxamide
CID 125060712
cis-(1S,3S)-3-methyl-1-propoxy-N-(4-propoxyphenyl)cyclohexane-1-carboxamide
CID 100714327
1-ethoxy-N-[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]cyclohexane-1-carboxamide
CID 100730558
trans-(1R,3S)-1-methoxy-3-methyl-N-[4-(2-piperidin-1-ylethoxy)phenyl]cyclohexane-1-carboxamide
CID 100706271

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-1-ethoxy-3-methyl-N-[4-(3-morpholin-4-ylpropoxy)phenyl]cyclohexane-1-carboxamide?
The IUPAC name of trans-(1S,3R)-1-ethoxy-3-methyl-N-[4-(3-morpholin-4-ylpropoxy)phenyl]cyclohexane-1-carboxamide (CID 100732921) is trans-(1S,3R)-1-ethoxy-3-methyl-N-[4-(3-morpholin-4-ylpropoxy)phenyl]cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1S,3R)-1-ethoxy-3-methyl-N-[4-(3-morpholin-4-ylpropoxy)phenyl]cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1S,3R)-1-ethoxy-3-methyl-N-[4-(3-morpholin-4-ylpropoxy)phenyl]cyclohexane-1-carboxamide is CCO[C@@]1(C(=O)Nc2ccc(OCCCN3CCOCC3)cc2)CCC[C@@H](C)C1.
What is the InChIKey of trans-(1S,3R)-1-ethoxy-3-methyl-N-[4-(3-morpholin-4-ylpropoxy)phenyl]cyclohexane-1-carboxamide?
The InChIKey is WXZZJTGPLZVFTF-XXBNENTESA-N. The full InChI is InChI=1S/C23H36N2O4/c1-3-29-23(11-4-6-19(2)18-23)22(26)24-20-7-9-21(10-8-20)28-15-5-12-25-13-16-27-17-14-25/h7-10,19H,3-6,11-18H2,1-2H3,(H,24,26)/t19-,23+/m1/s1.
What are the key properties of trans-(1S,3R)-1-ethoxy-3-methyl-N-[4-(3-morpholin-4-ylpropoxy)phenyl]cyclohexane-1-carboxamide?
trans-(1S,3R)-1-ethoxy-3-methyl-N-[4-(3-morpholin-4-ylpropoxy)phenyl]cyclohexane-1-carboxamide has a molecular weight of 404.55 g/mol, XLogP of 3.71, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-1-ethoxy-3-methyl-N-[4-(3-morpholin-4-ylpropoxy)phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 100732921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).